CONQUEST-release
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OrderN
Full public release of large scale and linear scaling DFT code CONQUEST
## Pros - Default target for PRs - Automatic closing of issues via PRs ## Cons - Cloned by default -- less stable than `master` - Would have to update...
Things to look out for - Can we overlap communication and calculation in https://github.com/OrderN/CONQUEST-release/blob/6bf8f4a8c20fd4fa8f1c7baeb8a6b1f23a6d2408/src/multiply_module.f90#L251 _Originally posted by @tkoskela in https://github.com/OrderN/CONQUEST-release/issues/248#issuecomment-1697085794_ - Can we use OpenMP tasks to both receive data...
Something liike `benchmarks/matrix_multiply/README.md`
When the code is available to treat the padded Hamiltonian matrix, we should set the good value for block_size_r (and block_size_c). First, 1. Manually Given or Default Setting: - Deafult...
The subroutines https://github.com/OrderN/CONQUEST-release/blob/1378f0359b798362b84177bc4288e97ceff17824/src/PAO_grid_transform_module.f90#L98 and https://github.com/OrderN/CONQUEST-release/blob/1378f0359b798362b84177bc4288e97ceff17824/src/PAO_grid_transform_module.f90#L270 Duplicate almost all of the code with only minor differences. It would be good for code stability to move the common code into a utility...
In multithreaded runs, ScaLAPACK calls to `pzhevgx` are becoming a significant non-threaded bottleneck. At least the Intel mkl implementation of ScaLAPACK does not gain performance by adding threads to mkl...
Take one of the OpenMP parallel loops from #195 and rewrite it using `do concurrent`. Compare performance. https://www.intel.com/content/www/us/en/docs/fortran-compiler/developer-guide-reference/2023-1/do-concurrent.html https://developer.nvidia.com/blog/accelerating-fortran-do-concurrent-with-gpus-and-the-nvidia-hpc-sdk/
For "Padding of Hamiltonian and overlap matrices", we need to change `readDiagInfo` in `initial_read_module.f90`. Now, I assume this will be done in two steps. 1. Introducing the enlarged size of...
When running with non-self-consistent GGA, using the Intel compiler (2020 U4 with OpenMPI 4.1.3, FFTW 3.3.10, MKL 2020 U4) the attached example fails with a SEGFAULT in the force routine...
There's been some ambiguity (at least in my head) whether the time spent in this loop https://github.com/OrderN/CONQUEST-release/blob/4162a3c6d799960ba88bc6e92944f4e54794362e/src/calc_matrix_elements_module.f90#L531-L539 Was being spent on the `axpy` call itself, or the data access. I...